Mechanism of catalytic cycloboration of α-olefins with boron trichloride: the synthesis of hardly obtainable boriranes and the mechanistic DFT study of transmetalation of titanacyclopropane intermediates


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A theoretically justified mechanism of transmetalation of 2-alkyl substituted titanacyclopropanes with BCl3 is proposed based on the DFT calculations of the thermodynamic and activation parameters of possible reaction pathways. Based on the data obtained, phenyl- and alkyldichloroboranes were proposed to be used as transmetalating agents along with BCl3 in the catalytic cycloboration in the presence of Cp2TiCl2 and Mg metal. It was shown that the barely accessible 1-phenyl-2-hexylborirane can be synthesized using PhBCl2.

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T. Tyumkina

Institute of Petrochemistry and Catalysis

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Email: ttvnmr@gmail.com
俄罗斯联邦, Ufa, 450075

L. Khafizova

Institute of Petrochemistry and Catalysis

Email: ttvnmr@gmail.com
俄罗斯联邦, Ufa, 450075

S. Idrisova

Institute of Petrochemistry and Catalysis

Email: ttvnmr@gmail.com
俄罗斯联邦, Ufa, 450075

L. Khusainova

Institute of Petrochemistry and Catalysis

Email: ttvnmr@gmail.com
俄罗斯联邦, Ufa, 450075

L. Khalilov

Institute of Petrochemistry and Catalysis

Email: ttvnmr@gmail.com
俄罗斯联邦, Ufa, 450075

U. Dzhemilev

Institute of Petrochemistry and Catalysis

Email: ttvnmr@gmail.com
俄罗斯联邦, Ufa, 450075

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